MODELING ANTIBACTERIAL ACTIVITY OF 4-THIOZOLIDONE DERIVATIVESAbstract
In the present work, efforts have been made to model the antibacterial activity of 4-thiazolidone derivatives against pathogenic bacteria P. aeruginosa by using QSAR (quantitative structure-activity relationship) methodology. Multivariate analysis gave excellent model which was tested using cross validation using leave one out method. The cross- validation method was applied to the data set in order to prove the predictive power of statistically significant QSAR models, which help to explore some expectedly potent compounds. The best model predicting the antibacterial activity indicated that the 2D auto-correlation, 3D and WHIM parameters such as MATS8p, RDF070u, RDF035e, Mor30v (3D) and E1u (WHIM Parameter) are very effective in describing the antibacterial activities of these compounds. The study revealed that E1u, MATS8p, RDF035e and RDF070u contribute positively whereas contribution of Mor30v contributes negatively to the antibacterial activity. The compounds with improved antibacterial potential can be successfully designed with selected quantitative structure activity relationship model.
K. Anita*, V.K. Agrawal, B. Shaik, S. Sharma
Department of Chemistry, Career College, Bhopal, Madhya Pradesh, India
12 February, 2014
23 April, 2014
13 June, 2014
01 August, 2014